N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide

C14H21NO6S3 — CID 42655920

IUPACN-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO6S3/c1-14(2,3)15-24(20,21)12-6-4-5-11(9-12)23(18,19)13-7-8-22(16,17)10-13/h4-6,9,13,15H,7-8,10H2,1-3H3
InChIKeyZQQQLPGYNWQHJW-UHFFFAOYSA-N
MW395.52 g/mol
LogP0.72
Rot. Bonds4

About N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide

N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide (PubChem CID 42655920) has the molecular formula C14H21NO6S3 and a molecular weight of 395.52 g/mol. Its IUPAC name is N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
PubChem CID42655920
Molecular FormulaC14H21NO6S3
Molecular Weight395.52 g/mol
Exact Mass395.05
IUPAC NameN-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO6S3/c1-14(2,3)15-24(20,21)12-6-4-5-11(9-12)23(18,19)13-7-8-22(16,17)10-13/h4-6,9,13,15H,7-8,10H2,1-3H3
InChIKeyZQQQLPGYNWQHJW-UHFFFAOYSA-N
XLogP0.72
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996571
N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42654682
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 38996753
N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996876
N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996892
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 42655114
N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996789
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42656206
N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide
CID 42655533
N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364399
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride
CID 22692478
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42363694

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide (CID 42655920) is N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide?
The InChIKey is ZQQQLPGYNWQHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S3/c1-14(2,3)15-24(20,21)12-6-4-5-11(9-12)23(18,19)13-7-8-22(16,17)10-13/h4-6,9,13,15H,7-8,10H2,1-3H3.
What are the key properties of N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide?
N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide has a molecular weight of 395.52 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 42655920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).